Summary
New developments in algorithms for density functional calculations within the Kohn-Sham methods allow to study systems with several hundreds of atoms. We present a linear scaling method for the construction of the Kohn-Sham Hamiltonian based on fast Fourier transforms. To solve the Kohn-Sham equation the orbital rotation method provides an efficient scheme for small to medium sized systems, where methods depending on the sparsity of the density matrix are not yet applicable. Combining these methods with multiscale algorithms will make it possible to access length and time scales relevant for many problems in materials science, life sciences or catalysis.
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Hutter, J. (2004). Large Scale Density Functional Calculations. In: Attinger, S., Koumoutsakos, P. (eds) Multiscale Modelling and Simulation. Lecture Notes in Computational Science and Engineering, vol 39. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-18756-8_14
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DOI: https://doi.org/10.1007/978-3-642-18756-8_14
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